PC-Compounds ::= { { id { id cid 59748494 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, element { cu, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 }, { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20 }, aid2 { 2, 3, 7, 8, 9, 23, 24, 10, 25, 26, 19, 21, 37, 21, 11, 13, 22, 12, 14, 10, 27, 28, 29, 30, 12, 15, 16, 17, 31, 18, 32, 19, 33, 20, 34, 19, 35, 20, 36, 21 }, order { complex, complex, complex, complex, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 48717, 10, -4 }, { 56808, 10, -4 }, { 40627, 10, -4 }, { 2, 10, 0 }, { 87224, 10, -4 }, { 74308, 10, -4 }, { 40627, 10, -4 }, { 56808, 10, -4 }, { 53717, 10, -4 }, { 43717, 10, -4 }, { 43717, 10, -4 }, { 53717, 10, -4 }, { 30473, 10, -4 }, { 66962, 10, -4 }, { 36868, 10, -4 }, { 60567, 10, -4 }, { 23444, 10, -4 }, { 73991, 10, -4 }, { 26663, 10, -4 }, { 70772, 10, -4 }, { 77435, 10, -4 }, { 4295, 10, -3 }, { 62704, 10, -4 }, { 60452, 10, -4 }, { 34731, 10, -4 }, { 36983, 10, -4 }, { 53069, 10, -4 }, { 59782, 10, -4 }, { 37653, 10, -4 }, { 44366, 10, -4 }, { 28626, 10, -4 }, { 68809, 10, -4 }, { 38852, 10, -4 }, { 58583, 10, -4 }, { 17384, 10, -4 }, { 8005, 10, -3 }, { 91355, 10, -4 } }, y { { -11358, 10, -4 }, { -17236, 10, -4 }, { -17236, 10, -4 }, { 17248, 10, -4 }, { 15206, 10, -4 }, { 26747, 10, -4 }, { -548, 10, -3 }, { -548, 10, -3 }, { -26747, 10, -4 }, { -26747, 10, -4 }, { 403, 10, -3 }, { 403, 10, -3 }, { -7803, 10, -4 }, { -7803, 10, -4 }, { 11878, 10, -4 }, { 11878, 10, -4 }, { -116, 10, -4 }, { -116, 10, -4 }, { 9791, 10, -4 }, { 9791, 10, -4 }, { 17248, 10, -4 }, { -11228, 10, -4 }, { -19152, 10, -4 }, { -1222, 10, -3 }, { -19152, 10, -4 }, { -1222, 10, -3 }, { -32912, 10, -4 }, { -28036, 10, -4 }, { -28036, 10, -4 }, { -32912, 10, -4 }, { -13721, 10, -4 }, { -13721, 10, -4 }, { 17752, 10, -4 }, { 17752, 10, -4 }, { -1428, 10, -4 }, { -1428, 10, -4 }, { 1983, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 11, 12, 13, 14, 15, 16, 17, 18 }, aid2 { 11, 13, 12, 14, 15, 16, 17, 18, 19, 20, 19, 20 } } } } } }, charge 2, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 409, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07338000000000400000000000000000001624000002C40 00000000000058018000001E00100800000C0CE19E063C8892C81200A803B4F74C008280203502 2008D8A1386CD8097672C0959194710864C001C9D9C7BC11020E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "copper;2-oxonioethyloxonium;2-(4-oxo-1H-pyridin-2-yl)pyrid ine-4-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "copper;2-oxonioethyloxonium;2-(4-oxo-1H-pyridin-2-yl)-4-py ridinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "copper;2-oxonioethyloxidanium;2-(4-oxo-1H-pyridin-2 -yl)pyridine-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "copper;2-oxonioethyloxidanium;2-(4-oxo-1H-pyridin-2-yl)pyr idine-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "copper;2-oxidaniumylethyloxidanium;2-(4-oxidanylidene-1H-p yridin-2-yl)pyridine-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "copper;2-(4-keto-1H-pyridin-2-yl)isonicotinic acid;2-oxonioethyloxonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H8N2O3.C2H6O2.Cu/c14-8-2-4-13-10(6-8)9-5-7(11( 15)16)1-3-12-9;3-1-2-4;/h1-6H,(H,13,14)(H,15,16);3-4H,1-2H2;/p+2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SSKXNZIWFHCMQC-UHFFFAOYSA-P" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.035519" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H16CuN2O5+2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.82" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CNC(=CC1=O)C2=NC=CC(=C2)C(=O)O.C(C[OH2+])[OH2+].[Cu]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CNC(=CC1=O)C2=NC=CC(=C2)C(=O)O.C(C[OH2+])[OH2+].[Cu]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 813, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.035519" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }